ethyl 1-benzyl-5-chloro-1,2,4-triazole-3-carboxylate

C12H12ClN3O2 — CID 155357284

IUPACethyl 1-benzyl-5-chloro-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(Cl)n(Cc2ccccc2)n1
InChIInChI=1S/C12H12ClN3O2/c1-2-18-11(17)10-14-12(13)16(15-10)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyGCWHEIAWGOXSEW-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.16
Rot. Bonds4

About ethyl 1-benzyl-5-chloro-1,2,4-triazole-3-carboxylate

ethyl 1-benzyl-5-chloro-1,2,4-triazole-3-carboxylate (PubChem CID 155357284) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is ethyl 1-benzyl-5-chloro-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-5-chloro-1,2,4-triazole-3-carboxylate
PubChem CID155357284
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Nameethyl 1-benzyl-5-chloro-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(Cl)n(Cc2ccccc2)n1
InChIInChI=1S/C12H12ClN3O2/c1-2-18-11(17)10-14-12(13)16(15-10)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyGCWHEIAWGOXSEW-UHFFFAOYSA-N
XLogP2.16
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl 1-benzyl-4-iodopyrazole-3,5-dicarboxylate
CID 135309002
ethyl 2-benzyl-5-cyclopropyl-1,2,4-triazole-3-carboxylate
CID 166121923
ethyl 1-benzyl-4-chloropyrazole-3-carboxylate
CID 130298994
ethyl 5-amino-1-benzylpyrazole-4-carboxylate
CID 785810
ethyl 1-benzyl-5-chloro-4-(2-methoxyethyl)pyrazole-3-carboxylate
CID 175407542
ethyl 4-benzyl-1,2,4-triazole-3-carboxylate
CID 172839532
ethyl 1-benzyl-6-oxopyridazine-4-carboxylate
CID 118938057
diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 54682554
ethyl 1-benzyl-5-propan-2-ylpyrazole-4-carboxylate
CID 60768852
ethyl 5-chloro-1-(2,4-dichlorophenyl)-1,2,4-triazole-3-carboxylate
CID 121346461
diethyl 1-benzylimidazole-4,5-dicarboxylate
CID 852453
ethyl 3-benzyl-5-methyl-2-phenylimidazole-4-carboxylate
CID 46929836

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-5-chloro-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-5-chloro-1,2,4-triazole-3-carboxylate (CID 155357284) is ethyl 1-benzyl-5-chloro-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-5-chloro-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-5-chloro-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(Cl)n(Cc2ccccc2)n1.
What is the InChIKey of ethyl 1-benzyl-5-chloro-1,2,4-triazole-3-carboxylate?
The InChIKey is GCWHEIAWGOXSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-2-18-11(17)10-14-12(13)16(15-10)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 1-benzyl-5-chloro-1,2,4-triazole-3-carboxylate?
ethyl 1-benzyl-5-chloro-1,2,4-triazole-3-carboxylate has a molecular weight of 265.70 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-5-chloro-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 155357284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).